2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-propyl-1,3,4-oxadiazole

• ChemBase ID: 863107
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(nnc(o1)CCC)C(=O)N1CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1CC(C1)Oc1c(C)cccc1C
• InChI: InChI=1S/C17H21N3O3/c1-4-6-14-18-19-16(23-14)17(21)20-9-13(10-20)22-15-11(2)7-5-8-12(15)3/h5,7-8,13H,4,6,9-10H2,1-3H3
• InChIKey: KOYZRUBYQJPCQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-propyl-1,3,4-oxadiazole
• IUPAC Traditional name: 2-[3-(2,6-dimethylphenoxy)azetidine-1-carbonyl]-5-propyl-1,3,4-oxadiazole
• Synonyms: 2-{[3-(2,6-dimethylphenoxy)azetidin-1-yl]carbonyl}-5-propyl-1,3,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4575267
• LogD (pH = 7.4): 2.4575267
• Log P: 2.4575267
• Molar Refractivity: 87.337 cm^3
• Polarizability: 32.36649 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.2
• LOG S: -3.38
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 5